N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-methylpyrazole-4-sulfonamide

C20H15F2N9O2S — CID 57343972

IUPACN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)Nc2ccc(F)c(Nc3ncccc3-c3ncnc4nc[nH]c34)c2F)cn1
InChIInChI=1S/C20H15F2N9O2S/c1-31-8-11(7-28-31)34(32,33)30-14-5-4-13(21)17(15(14)22)29-19-12(3-2-6-23-19)16-18-20(26-9-24-16)27-10-25-18/h2-10,30H,1H3,(H,23,29)(H,24,25,26,27)
InChIKeyMFGDWGYOUFSTFA-UHFFFAOYSA-N
MW483.46 g/mol
LogP2.97
Rot. Bonds6

About N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-methylpyrazole-4-sulfonamide

N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 57343972) has the molecular formula C20H15F2N9O2S and a molecular weight of 483.46 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-methylpyrazole-4-sulfonamide
PubChem CID57343972
Molecular FormulaC20H15F2N9O2S
Molecular Weight483.46 g/mol
Exact Mass483.10
IUPAC NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)Nc2ccc(F)c(Nc3ncccc3-c3ncnc4nc[nH]c34)c2F)cn1
InChIInChI=1S/C20H15F2N9O2S/c1-31-8-11(7-28-31)34(32,33)30-14-5-4-13(21)17(15(14)22)29-19-12(3-2-6-23-19)16-18-20(26-9-24-16)27-10-25-18/h2-10,30H,1H3,(H,23,29)(H,24,25,26,27)
InChIKeyMFGDWGYOUFSTFA-UHFFFAOYSA-N
XLogP2.97
TPSA143.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.46
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-methylpyrazole-4-sulfonamide (CID 57343972) is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-methylpyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)Nc2ccc(F)c(Nc3ncccc3-c3ncnc4nc[nH]c34)c2F)cn1.
What is the InChIKey of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is MFGDWGYOUFSTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N9O2S/c1-31-8-11(7-28-31)34(32,33)30-14-5-4-13(21)17(15(14)22)29-19-12(3-2-6-23-19)16-18-20(26-9-24-16)27-10-25-18/h2-10,30H,1H3,(H,23,29)(H,24,25,26,27).
What are the key properties of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-methylpyrazole-4-sulfonamide?
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 483.46 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 57343972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).